[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C20H27N3O — CID 135096338

IUPAC[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)c2ccccc2n1
InChIInChI=1S/C20H27N3O/c1-15-12-18(16-6-3-4-7-17(16)21-15)23-11-9-20(14-24)8-5-10-22(2)19(20)13-23/h3-4,6-7,12,19,24H,5,8-11,13-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyWGCJYPGMNBJIGN-WOJBJXKFSA-N
MW325.46 g/mol
LogP2.83
Rot. Bonds2

About [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135096338) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135096338
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCc1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)c2ccccc2n1
InChIInChI=1S/C20H27N3O/c1-15-12-18(16-6-3-4-7-17(16)21-15)23-11-9-20(14-24)8-5-10-22(2)19(20)13-23/h3-4,6-7,12,19,24H,5,8-11,13-14H2,1-2H3/t19-,20-/m1/s1
InChIKeyWGCJYPGMNBJIGN-WOJBJXKFSA-N
XLogP2.83
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Related Compounds

[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135108026
[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135090967
[(4aS,8aS)-7-(6-chloroquinolin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135093568
[(4aS,8aS)-1-methyl-7-(2-methyl-6-propylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103738
[(4aS,8aS)-7-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135099778
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 135095838
[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135093502
(5R)-7-methyl-2-(2-methylquinolin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97210264
[(4aS,8aS)-1-methyl-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135101364
N,4-dimethyl-1-(2-methylquinolin-4-yl)piperidin-4-amine
CID 115305596
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
[(4aS,8aS)-1-methyl-7-[(6-methylquinolin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135107879

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135096338) is [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is Cc1cc(N2CC[C@@]3(CO)CCCN(C)[C@@H]3C2)c2ccccc2n1.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is WGCJYPGMNBJIGN-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-12-18(16-6-3-4-7-17(16)21-15)23-11-9-20(14-24)8-5-10-22(2)19(20)13-23/h3-4,6-7,12,19,24H,5,8-11,13-14H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 325.46 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135096338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).